(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C16H14ClNO3 — CID 98197959

IUPAC(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C16H14ClNO3/c1-15-7-8-16(2,21-15)12-11(15)13(19)18(14(12)20)10-5-3-9(17)4-6-10/h3-8,11-12H,1-2H3/t11-,12-,15-,16+/m0/s1
InChIKeyYGXYDYAYCQSPGI-GVAFMPQTSA-N
MW303.75 g/mol
LogP2.56
Rot. Bonds1

About (3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98197959) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98197959
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C16H14ClNO3/c1-15-7-8-16(2,21-15)12-11(15)13(19)18(14(12)20)10-5-3-9(17)4-6-10/h3-8,11-12H,1-2H3/t11-,12-,15-,16+/m0/s1
InChIKeyYGXYDYAYCQSPGI-GVAFMPQTSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7499908
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(3aS,4S,7R,7aS)-2-(4-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903643
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
(3aS,4R,7R,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 100811320
4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 100811350
(3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 6979281
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-propoxyphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721659
(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99804025

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 98197959) is (3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12.
What is the InChIKey of (3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is YGXYDYAYCQSPGI-GVAFMPQTSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-15-7-8-16(2,21-15)12-11(15)13(19)18(14(12)20)10-5-3-9(17)4-6-10/h3-8,11-12H,1-2H3/t11-,12-,15-,16+/m0/s1.
What are the key properties of (3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 303.75 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98197959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).